4-[4-(3-methylphenyl)-2-(4-methylsulfanylphenyl)-1,3-thiazol-5-yl]-N-(naphthalen-2-ylmethyl)pyridin-2-amine

C33H27N3S2 — CID 68981539

IUPAC4-[4-(3-methylphenyl)-2-(4-methylsulfanylphenyl)-1,3-thiazol-5-yl]-N-(naphthalen-2-ylmethyl)pyridin-2-amine
SMILESCSc1ccc(-c2nc(-c3cccc(C)c3)c(-c3ccnc(NCc4ccc5ccccc5c4)c3)s2)cc1
InChIInChI=1S/C33H27N3S2/c1-22-6-5-9-27(18-22)31-32(38-33(36-31)25-12-14-29(37-2)15-13-25)28-16-17-34-30(20-28)35-21-23-10-11-24-7-3-4-8-26(24)19-23/h3-20H,21H2,1-2H3,(H,34,35)
InChIKeyOIKUUOFCCOEEGL-UHFFFAOYSA-N
MW529.73 g/mol
LogP9.33
Rot. Bonds7

About 4-[4-(3-methylphenyl)-2-(4-methylsulfanylphenyl)-1,3-thiazol-5-yl]-N-(naphthalen-2-ylmethyl)pyridin-2-amine

4-[4-(3-methylphenyl)-2-(4-methylsulfanylphenyl)-1,3-thiazol-5-yl]-N-(naphthalen-2-ylmethyl)pyridin-2-amine (PubChem CID 68981539) has the molecular formula C33H27N3S2 and a molecular weight of 529.73 g/mol. Its IUPAC name is 4-[4-(3-methylphenyl)-2-(4-methylsulfanylphenyl)-1,3-thiazol-5-yl]-N-(naphthalen-2-ylmethyl)pyridin-2-amine.

Molecular Properties

Compound Name4-[4-(3-methylphenyl)-2-(4-methylsulfanylphenyl)-1,3-thiazol-5-yl]-N-(naphthalen-2-ylmethyl)pyridin-2-amine
PubChem CID68981539
Molecular FormulaC33H27N3S2
Molecular Weight529.73 g/mol
Exact Mass529.16
IUPAC Name4-[4-(3-methylphenyl)-2-(4-methylsulfanylphenyl)-1,3-thiazol-5-yl]-N-(naphthalen-2-ylmethyl)pyridin-2-amine
SMILESCSc1ccc(-c2nc(-c3cccc(C)c3)c(-c3ccnc(NCc4ccc5ccccc5c4)c3)s2)cc1
InChIInChI=1S/C33H27N3S2/c1-22-6-5-9-27(18-22)31-32(38-33(36-31)25-12-14-29(37-2)15-13-25)28-16-17-34-30(20-28)35-21-23-10-11-24-7-3-4-8-26(24)19-23/h3-20H,21H2,1-2H3,(H,34,35)
InChIKeyOIKUUOFCCOEEGL-UHFFFAOYSA-N
XLogP9.33
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.73
LogP ≤ 59.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-methylphenyl)-2-(4-methylsulfanylphenyl)-1,3-thiazol-5-yl]-N-(naphthalen-2-ylmethyl)pyridin-2-amine?
The IUPAC name of 4-[4-(3-methylphenyl)-2-(4-methylsulfanylphenyl)-1,3-thiazol-5-yl]-N-(naphthalen-2-ylmethyl)pyridin-2-amine (CID 68981539) is 4-[4-(3-methylphenyl)-2-(4-methylsulfanylphenyl)-1,3-thiazol-5-yl]-N-(naphthalen-2-ylmethyl)pyridin-2-amine.
What is the SMILES notation for 4-[4-(3-methylphenyl)-2-(4-methylsulfanylphenyl)-1,3-thiazol-5-yl]-N-(naphthalen-2-ylmethyl)pyridin-2-amine?
The canonical SMILES for 4-[4-(3-methylphenyl)-2-(4-methylsulfanylphenyl)-1,3-thiazol-5-yl]-N-(naphthalen-2-ylmethyl)pyridin-2-amine is CSc1ccc(-c2nc(-c3cccc(C)c3)c(-c3ccnc(NCc4ccc5ccccc5c4)c3)s2)cc1.
What is the InChIKey of 4-[4-(3-methylphenyl)-2-(4-methylsulfanylphenyl)-1,3-thiazol-5-yl]-N-(naphthalen-2-ylmethyl)pyridin-2-amine?
The InChIKey is OIKUUOFCCOEEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27N3S2/c1-22-6-5-9-27(18-22)31-32(38-33(36-31)25-12-14-29(37-2)15-13-25)28-16-17-34-30(20-28)35-21-23-10-11-24-7-3-4-8-26(24)19-23/h3-20H,21H2,1-2H3,(H,34,35).
What are the key properties of 4-[4-(3-methylphenyl)-2-(4-methylsulfanylphenyl)-1,3-thiazol-5-yl]-N-(naphthalen-2-ylmethyl)pyridin-2-amine?
4-[4-(3-methylphenyl)-2-(4-methylsulfanylphenyl)-1,3-thiazol-5-yl]-N-(naphthalen-2-ylmethyl)pyridin-2-amine has a molecular weight of 529.73 g/mol, XLogP of 9.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-methylphenyl)-2-(4-methylsulfanylphenyl)-1,3-thiazol-5-yl]-N-(naphthalen-2-ylmethyl)pyridin-2-amine is sourced from PubChem (CID 68981539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).